How to best predict chemical reactions of contaminants in water

Turning on the faucet and not getting clean water, or any water at all, is a global issue. Cleaning wastewater could help make more water available. In delving into the nuances of wastewater purification, scientists often use computational chemistry approaches. Which is best? Researchers examined five options using 110 reactions associated with a highly reactive sulfate radical breaking apart a contaminant (benzene). They suggest using high-level quantum calculations to spot-check reactions involving the sulfate radical and other inorganic species. Scientists often use computational chemistry methods to predict reactions of major contaminants in water. They want to understand how new water purification methods, such as using sulfate radicals, work. This study helps scientists pick the most accurate method. Read more...